Try beta.chemspider
6-[(2-Isopropyl-5-methylphenoxy)methyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
n1c(nc(nc1COc2cc(ccc2C(C)C)C)N(C)C)N
InChI=1S/C16H23N5O/c1-10(2)12-7-6-11(3)8-13(12)22-9-14-18-15(17)20-16(19-14)21(4)5/h6-8,10H,9H2,1-5H3,(H2,17,18,19,20)
IJYDXQVTSPAIGO-UHFFFAOYSA-N
CSID:5634413, http://www.chemspider.com/Chemical-Structure.5634413.html (accessed 11:26, May 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.09 (Adapted Stein & Brown method) Melting Pt (deg C): 178.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-008 (Modified Grain method) Subcooled liquid VP: 1.81E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.522 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -7.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4158 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6897 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8991 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1127 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4819 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000241 Pa (1.81E-006 mm Hg) Log Koa (Koawin est ): 12.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 0.904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.31 Mackay model : 0.499 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.6834 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5165 Log Koc: 3.713 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.495 (BCF = 312.8) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 2.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.115E+006 hours (1.715E+005 days) Half-Life from Model Lake : 4.489E+007 hours (1.871E+006 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000606 3.26 1000 Water 3.54 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 6.38 3.89e+004 0 Persistence Time: 8.54e+003 hr
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